Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2445,2.6395,-.6887;-1.0646,3.4198,-.1551;-.3626,2.2482,-.854;2.6009,-2.2277,.5844;1.1432,1.2901,-.9319;1.9652,1.7487,-1.1329;-1.9904,-1.4203,-.5569;-1.9085,-.6909,.1005;1.22,1.0024,.0048;-1.9814,-2.2247,-.0293;1.6483,-2.2101,.7211;1.2751,-2.0186,-.1721;.5324,-1.4429,-1.6344;-.3963,-1.4425,-1.3122;.8051,-.5132,-1.5614;1.0689,.2567,1.5894;1.3222,-.6756,1.3755;1.6643,.5466,2.2877;-1.7034,.6308,1.2092;-1.6461,1.3746,.5766;-.7796,.4939,1.4833; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.3737147726 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.368e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2445,2.6395,-.6887;-1.0646,3.4198,-.1551;-.3626,2.2482,-.854;2.6009,-2.2277,.5844;1.1432,1.2901,-.9319;1.9652,1.7487,-1.1329;-1.9904,-1.4203,-.5569;-1.9085,-.6909,.1005;1.22,1.0024,.0048;-1.9814,-2.2247,-.0293;1.6483,-2.2101,.7211;1.2751,-2.0186,-.1721;.5324,-1.4429,-1.6344;-.3963,-1.4425,-1.3122;.8051,-.5132,-1.5614;1.0689,.2567,1.5894;1.3222,-.6756,1.3755;1.6643,.5466,2.2877;-1.7034,.6308,1.2092;-1.6461,1.3746,.5766;-.7796,.4939,1.4833; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1531 GEPOL Volume 817.3652 GEPOL Surface-area 659.6647 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034808 392.37371477 -926.38406285 -1517.71694691 591.33288406 -0.07017516 -1064.67543814 530.66509006 2.00630390 35.000028716420 35.000028716420 70.000057432840 -35.078144705749 -3.126924623645 -38.205069329394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3605 -530.3197 -530.0981 -530.0298 -529.9623 -529.8302 -529.8079 -30.5822 -30.2298 -30.1200 -30.0085 -29.8970 -29.5220 -29.4501 -16.3997 -16.0993 -15.8333 -15.7930 -15.7281 -15.6119 -15.5729 -13.1997 -12.9102 -12.5419 -12.2222 -12.1242 -11.9810 -11.5435 -10.2543 -10.1674 -9.9953 -9.9189 -9.8880 -9.7995 -9.7049 2.9434 4.3363 4.5851 4.9649 5.1429 6.5181 6.6327 8.0679 8.2213 8.9169 9.0063 9.2484 9.5193 9.8141 22.3307 22.7257 23.1012 23.4946 23.7592 24.4054 24.5501 25.2569 25.5868 25.8415 26.1758 26.3999 26.8034 27.4601 27.6254 28.1522 28.3557 28.6592 28.9541 30.1198 30.6393 31.1823 31.4777 31.6443 32.0128 32.3332 32.9131 33.0146 33.6474 34.4531 35.0341 36.1146 37.4307 38.8471 39.0587 46.9438 47.3023 48.1636 48.2381 48.2635 48.3213 48.4702 48.5021 48.5492 48.6443 48.6798 48.8190 48.8955 48.9947 49.0322 49.2059 49.4070 49.4744 49.5303 50.0382 51.1781 51.8885 53.3835 53.5052 53.9285 54.1544 54.9324 55.3177 68.0764 68.5197 68.7695 69.3765 69.4345 69.9943 70.7531 73.4663 73.8947 74.1664 74.6589 74.9439 75.0824 75.4092 686.8427 689.1019 691.9206 693.6070 694.9888 695.5350 696.4768 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912477 0.457005 0.459112 0.459800 -0.893940 0.469837 -0.918614 0.454976 0.469608 0.456259 -0.914000 0.456369 -0.942133 0.451862 0.446422 -0.899189 0.468900 0.470620 -0.940519 0.447230 0.452872 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9125 0.5430 0.5409 0.5402 8.8939 0.5302 8.9186 0.5450 0.5304 0.5437 8.9140 0.5436 8.9421 0.5481 0.5536 8.8992 0.5311 0.5294 8.9405 0.5528 0.5471 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9125 0.4570 0.4591 0.4598 -0.8939 0.4698 -0.9186 0.4550 0.4696 0.4563 -0.9140 0.4564 -0.9421 0.4519 0.4464 -0.8992 0.4689 0.4706 -0.9405 0.4472 0.4529 1.6250 0.7758 0.8126 0.7731 1.6888 0.7649 1.6173 0.8226 0.8011 0.7757 1.6291 0.8204 1.5992 0.8226 0.8203 1.6844 0.8054 0.7641 1.6019 0.8260 0.8155 1.6250 0.7758 0.8126 0.7731 1.6888 0.7649 1.6173 0.8226 0.8011 0.7757 1.6291 0.8204 1.5992 0.8226 0.8203 1.6844 0.8054 0.7641 1.6019 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7770 0.6768 0.1431 0.1343 0.7741 0.7633 0.6484 0.1074 0.6539 0.7770 0.1549 0.1682 0.1448 0.6497 0.1735 0.1706 0.6699 0.7127 0.6292 0.7616 0.1117 0.6853 0.7023 0 1 0 2 0 19 2 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007510690 -533.958236675032 3.16712 0.30506 3.47218 1.29303 0.16225 1.45528 1.48159 0.11403 1.59562 4.08899 10.39339 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2458,2.6419,-.6856;-1.0638,3.4216,-.1531;-.3639,2.252,-.8544;2.6023,-2.2274,.5857;1.1417,1.29,-.9326;1.9644,1.7463,-1.1348;-1.9902,-1.4208,-.5584;-1.9101,-.6903,.0985;1.2197,1.0021,.0039;-1.9837,-2.2236,-.0286;1.6496,-2.2123,.7214;1.2757,-2.0217,-.1718;.5346,-1.444,-1.6337;-.3943,-1.4439,-1.3122;.806,-.5139,-1.5606;1.0686,.2562,1.5903;1.3239,-.6747,1.3753;1.6649,.5482,2.2865;-1.704,.6303,1.2086;-1.6472,1.375,.5771;-.78,.4937,1.4823; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.2811551928 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.374e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2458,2.6419,-.6856;-1.0638,3.4216,-.1531;-.3639,2.252,-.8544;2.6023,-2.2274,.5857;1.1417,1.29,-.9326;1.9644,1.7463,-1.1348;-1.9902,-1.4208,-.5584;-1.9101,-.6903,.0985;1.2197,1.0021,.0039;-1.9837,-2.2236,-.0286;1.6496,-2.2123,.7214;1.2757,-2.0217,-.1718;.5346,-1.444,-1.6337;-.3943,-1.4439,-1.3122;.806,-.5139,-1.5606;1.0686,.2562,1.5903;1.3239,-.6747,1.3753;1.6649,.5482,2.2865;-1.704,.6303,1.2086;-1.6472,1.375,.5771;-.78,.4937,1.4823; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 817.3895 GEPOL Surface-area 659.7714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01033158 392.28115519 -926.29148677 -1517.53269489 591.24120811 -0.07015549 -1064.67864479 530.66831322 2.00629775 35.000029922152 35.000029922152 70.000059844305 -35.078441166033 -3.126888579214 -38.205329745247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3673 -530.3248 -530.0881 -530.0330 -529.9600 -529.8304 -529.8127 -30.5844 -30.2311 -30.1205 -30.0122 -29.9003 -29.5246 -29.4510 -16.4016 -16.1014 -15.8348 -15.7904 -15.7294 -15.6112 -15.5719 -13.1987 -12.9138 -12.5429 -12.2200 -12.1276 -11.9837 -11.5446 -10.2565 -10.1704 -9.9959 -9.9200 -9.8893 -9.7990 -9.7047 2.9433 4.3377 4.5853 4.9658 5.1447 6.5192 6.6338 8.0603 8.2183 8.9136 9.0046 9.2407 9.5124 9.8113 22.3317 22.7289 23.1004 23.4912 23.7550 24.4095 24.5533 25.2538 25.5931 25.8388 26.1786 26.4084 26.8063 27.4666 27.6275 28.1512 28.3565 28.6678 28.9575 30.1160 30.6364 31.1769 31.4685 31.6389 32.0170 32.3259 32.9137 33.0156 33.6444 34.4509 35.0208 36.1109 37.4269 38.8553 39.0540 46.9413 47.2960 48.1602 48.2403 48.2619 48.3185 48.4672 48.5004 48.5471 48.6419 48.6792 48.8184 48.8954 48.9949 49.0321 49.2061 49.3986 49.4731 49.5272 50.0370 51.1832 51.8951 53.3886 53.5077 53.9299 54.1527 54.9254 55.3222 68.0653 68.5157 68.7664 69.3700 69.4261 70.0020 70.7563 73.4561 73.8792 74.1558 74.6687 74.9328 75.0709 75.3958 686.8398 689.0982 691.9088 693.5919 694.9690 695.5286 696.4681 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912280 0.457014 0.459115 0.459696 -0.893854 0.469797 -0.918561 0.454938 0.469537 0.456193 -0.914070 0.456374 -0.942106 0.451840 0.446381 -0.899135 0.468773 0.470684 -0.940530 0.447331 0.452862 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9123 0.5430 0.5409 0.5403 8.8939 0.5302 8.9186 0.5451 0.5305 0.5438 8.9141 0.5436 8.9421 0.5482 0.5536 8.8991 0.5312 0.5293 8.9405 0.5527 0.5471 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9123 0.4570 0.4591 0.4597 -0.8939 0.4698 -0.9186 0.4549 0.4695 0.4562 -0.9141 0.4564 -0.9421 0.4518 0.4464 -0.8991 0.4688 0.4707 -0.9405 0.4473 0.4529 1.6252 0.7758 0.8125 0.7732 1.6888 0.7649 1.6174 0.8226 0.8012 0.7758 1.6289 0.8204 1.5992 0.8226 0.8204 1.6843 0.8056 0.7641 1.6019 0.8258 0.8154 1.6252 0.7758 0.8125 0.7732 1.6888 0.7649 1.6174 0.8226 0.8012 0.7758 1.6289 0.8204 1.5992 0.8226 0.8204 1.6843 0.8056 0.7641 1.6019 0.8258 0.8154 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7770 0.6772 0.1430 0.1339 0.7742 0.7633 0.6488 0.1075 0.6540 0.7771 0.1547 0.1681 0.1445 0.6498 0.1732 0.1704 0.6701 0.7127 0.6297 0.7616 0.1115 0.6853 0.7025 0 1 0 2 0 19 2 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007506704 -533.958256438135 3.16707 0.30357 3.47065 1.29889 0.16477 1.46366 1.47647 0.11341 1.58988 4.08845 10.39201 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2458,2.6419,-.6856;-1.0638,3.4216,-.1531;-.3639,2.252,-.8544;2.6023,-2.2274,.5857;1.1417,1.29,-.9326;1.9644,1.7463,-1.1348;-1.9902,-1.4208,-.5584;-1.9101,-.6903,.0985;1.2197,1.0021,.0039;-1.9837,-2.2236,-.0286;1.6496,-2.2123,.7214;1.2757,-2.0217,-.1718;.5346,-1.444,-1.6337;-.3943,-1.4439,-1.3122;.806,-.5139,-1.5606;1.0686,.2562,1.5903;1.3239,-.6747,1.3753;1.6649,.5482,2.2865;-1.704,.6303,1.2086;-1.6472,1.375,.5771;-.78,.4937,1.4823; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.2811551928 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.374e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2458,2.6419,-.6856;-1.0638,3.4216,-.1531;-.3639,2.252,-.8544;2.6023,-2.2274,.5857;1.1417,1.29,-.9326;1.9644,1.7463,-1.1348;-1.9902,-1.4208,-.5584;-1.9101,-.6903,.0985;1.2197,1.0021,.0039;-1.9837,-2.2236,-.0286;1.6496,-2.2123,.7214;1.2757,-2.0217,-.1718;.5346,-1.444,-1.6337;-.3943,-1.4439,-1.3122;.806,-.5139,-1.5606;1.0686,.2562,1.5903;1.3239,-.6747,1.3753;1.6649,.5482,2.2865;-1.704,.6303,1.2086;-1.6472,1.375,.5771;-.78,.4937,1.4823; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 817.3895 GEPOL Surface-area 659.7714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01031895 392.28115519 -926.29147414 -1517.53201864 591.24054450 -0.07015525 -1064.67780084 530.66748189 2.00629931 35.000029921622 35.000029921622 70.000059843243 -35.078417501504 -3.126887709573 -38.205305211077 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3652 -530.3209 -530.0898 -530.0296 -529.9607 -529.8302 -529.8116 -30.5834 -30.2304 -30.1202 -30.0115 -29.8996 -29.5241 -29.4509 -16.4006 -16.1005 -15.8342 -15.7903 -15.7291 -15.6110 -15.5716 -13.1980 -12.9136 -12.5424 -12.2199 -12.1273 -11.9831 -11.5443 -10.2553 -10.1696 -9.9957 -9.9195 -9.8890 -9.7989 -9.7046 2.9436 4.3380 4.5855 4.9662 5.1450 6.5194 6.6341 8.0608 8.2187 8.9138 9.0047 9.2412 9.5129 9.8115 22.3318 22.7291 23.1006 23.4915 23.7554 24.4097 24.5535 25.2539 25.5933 25.8391 26.1788 26.4090 26.8069 27.4667 27.6276 28.1515 28.3565 28.6683 28.9577 30.1168 30.6368 31.1777 31.4691 31.6390 32.0176 32.3264 32.9139 33.0164 33.6444 34.4513 35.0216 36.1112 37.4271 38.8557 39.0545 46.9419 47.2963 48.1608 48.2405 48.2625 48.3187 48.4675 48.5011 48.5476 48.6422 48.6797 48.8187 48.8958 48.9950 49.0322 49.2063 49.3992 49.4730 49.5274 50.0373 51.1835 51.8956 53.3892 53.5080 53.9301 54.1528 54.9261 55.3226 68.0658 68.5158 68.7668 69.3704 69.4269 70.0022 70.7568 73.4568 73.8798 74.1563 74.6689 74.9329 75.0710 75.3962 686.8415 689.0984 691.9103 693.5934 694.9704 695.5289 696.4689 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912230 0.457004 0.459088 0.459699 -0.893828 0.469786 -0.918567 0.454937 0.469516 0.456195 -0.914095 0.456383 -0.942087 0.451829 0.446372 -0.899076 0.468749 0.470671 -0.940523 0.447331 0.452848 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9122 0.5430 0.5409 0.5403 8.8938 0.5302 8.9186 0.5451 0.5305 0.5438 8.9141 0.5436 8.9421 0.5482 0.5536 8.8991 0.5313 0.5293 8.9405 0.5527 0.5472 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9122 0.4570 0.4591 0.4597 -0.8938 0.4698 -0.9186 0.4549 0.4695 0.4562 -0.9141 0.4564 -0.9421 0.4518 0.4464 -0.8991 0.4687 0.4707 -0.9405 0.4473 0.4528 1.6253 0.7758 0.8125 0.7732 1.6889 0.7649 1.6174 0.8226 0.8012 0.7758 1.6289 0.8204 1.5992 0.8226 0.8204 1.6844 0.8056 0.7641 1.6019 0.8258 0.8154 1.6253 0.7758 0.8125 0.7732 1.6889 0.7649 1.6174 0.8226 0.8012 0.7758 1.6289 0.8204 1.5992 0.8226 0.8204 1.6844 0.8056 0.7641 1.6019 0.8258 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7770 0.6773 0.1430 0.1339 0.7742 0.7633 0.6488 0.1076 0.6540 0.7771 0.1547 0.1681 0.1445 0.6498 0.1732 0.1704 0.6701 0.7127 0.6297 0.7616 0.1115 0.6853 0.7025 0 1 0 2 0 19 2 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007506704 -533.958243810805 3.16707 0.30351 3.47058 1.29889 0.16488 1.46378 1.47647 0.11342 1.58989 4.08844 10.39199